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	hartrees
Energy at 0K	-492.873921
Energy at 298.15K	-492.877576
HF Energy	-492.873921
Nuclear repulsion energy	94.107157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3568	40.36
2	A'	3533	3427	41.27
3	A'	3081	2988	32.06
4	A'	1609	1560	202.33
5	A'	1456	1412	139.53
6	A'	1317	1277	87.05
7	A'	1131	1097	15.06
8	A'	883	857	13.48
9	A'	432	419	2.56
10	A"	957	928	22.11
11	A"	635	616	4.80
12	A"	311	302	172.43

Atom	x (Å)	y (Å)
C1	0.000	0.643
S2	-0.779	-0.813
N3	1.333	0.826
H4	-0.554	1.596
H5	1.944	0.015
H6	1.742	1.752

	C1	S2	N3	H4	H5	H6
C1		1.6509	1.3451	1.1022	2.0427	2.0654
S2	1.6509		2.6724	2.4189	2.8453	3.5965
N3	1.3451	2.6724		2.0380	1.0155	1.0132
H4	1.1022	2.4189	2.0380		2.9563	2.3017
H5	2.0427	2.8453	1.0155	2.9563		1.7495
H6	2.0654	3.5965	1.0132	2.3017	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.190	C1	N3	H6	121.642
S2	C1	N3	125.946	S2	C1	H4	121.670
H5	N3	H6	119.168

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.002
2	S	-0.238
3	N	-0.015
4	H	0.048
5	H	0.106
6	H	0.101

	x	y	z	Total
	3.252	3.045	0.000	4.456
CHELPG
AIM
ESP

	x	y	z
x	6.158	2.112	0.000
y	2.112	6.551	0.000
z	0.000	0.000	2.384

<r²>	67.486
(<r²>)^1/2	8.215

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)